material

Mn3AlC
ID:

mp-4593
DOI:

10.17188/1208275

Tags: Aluminum manganese carbide (1/3/1) Manganese aluminium carbide (3/1/1) High pressure experimental phase

Material Details

Final Magnetic Moment
3.942 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.187 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.14 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.044 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 14.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 72.5
Al (mp-134) <1 1 0> <1 1 0> 0.000 184.4
Al (mp-134) <1 0 0> <1 0 0> 0.000 130.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.001 163.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 163.9
C (mp-48) <0 0 1> <1 1 1> 0.004 100.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.007 217.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 184.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 130.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.010 163.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.012 202.9
GaSe (mp-1943) <1 0 1> <1 0 0> 0.013 275.3
SiC (mp-7631) <1 1 1> <1 0 0> 0.021 246.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.024 72.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.025 72.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.036 184.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.036 123.0
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.037 125.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.038 130.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.039 75.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.042 163.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.043 82.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.045 100.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.046 82.0
C (mp-66) <1 1 0> <1 1 0> 0.056 163.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.057 75.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.059 61.5
C (mp-66) <1 0 0> <1 0 0> 0.060 115.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.062 25.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.070 25.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.072 163.9
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.078 286.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.082 101.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.089 163.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.094 25.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.102 75.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.104 225.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.105 61.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.109 163.9
C (mp-48) <1 0 1> <1 0 0> 0.114 217.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.114 184.4
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.119 286.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.122 130.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.128 75.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.131 61.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.140 231.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.143 163.9
AlN (mp-661) <0 0 1> <1 1 1> 0.151 25.1
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.156 143.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
448 99 99 0 0 0
99 448 99 0 0 0
99 99 448 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.4 -0.4 0 0 0
-0.4 2.4 -0.4 0 0 0
-0.4 -0.4 2.4 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
133 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
129 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsKO3 (mp-984357) 0.0000 0.671 3
SmVO3 (mp-1099803) 0.0000 0.244 3
RbHoO3 (mp-975296) 0.0000 0.242 3
MgNi3C (mp-10700) 0.0000 0.000 3
CsEuF3 (mp-990967) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ni4N (mp-20839) 0.0000 2.017 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: C Al Mn_pv
Final Energy/Atom
-8.2774 eV
Corrected Energy
-41.3870 eV
-41.3870 eV = -41.3870 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 43860
  • 606226
Submitted by
User remarks:
  • Aluminum manganese carbide (1/3/1)
  • High pressure experimental phase

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)